# generated using pymatgen
data_MnW47S96
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.14455100
_cell_length_b   22.10622300
_cell_length_c   14.20054100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnW47S96
_chemical_formula_sum   'Mn1 W47 S96'
_cell_volume   6009.86369232
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn1  1  0.000000  0.749982  0.500000  1
  W  W2  1  0.083827  0.876687  0.500000  1
  W  W3  1  0.000000  0.499733  0.500000  1
  W  W4  1  0.084771  0.623796  0.500000  1
  W  W5  1  0.168593  0.749549  0.500000  1
  W  W6  1  0.250250  0.875147  0.500000  1
  W  W7  1  -0.000000  0.249748  0.500000  1
  W  W8  1  0.083343  0.374715  0.500000  1
  W  W9  1  0.165985  0.499901  0.500000  1
  W  W10  1  0.249889  0.625112  0.500000  1
  W  W11  1  0.333139  0.750591  0.500000  1
  W  W12  1  0.416846  0.875190  0.500000  1
  W  W13  1  0.000000  -0.000166  0.500000  1
  W  W14  1  0.083445  0.124834  0.500000  1
  W  W15  1  0.166678  0.249774  0.500000  1
  W  W16  1  0.249926  0.374940  0.500000  1
  W  W17  1  0.333230  0.500015  0.500000  1
  W  W18  1  0.416700  0.625244  0.500000  1
  W  W19  1  0.500000  0.750230  0.500000  1
  W  W20  1  0.583154  0.875190  0.500000  1
  W  W21  1  0.167107  -0.000493  0.500000  1
  W  W22  1  0.250065  0.124916  0.500000  1
  W  W23  1  0.333305  0.249966  0.500000  1
  W  W24  1  0.416562  0.375060  0.500000  1
  W  W25  1  0.500000  0.500195  0.500000  1
  W  W26  1  0.583300  0.625244  0.500000  1
  W  W27  1  0.666861  0.750591  0.500000  1
  W  W28  1  0.749750  0.875147  0.500000  1
  W  W29  1  0.333509  0.000129  0.500000  1
  W  W30  1  0.416762  0.125060  0.500000  1
  W  W31  1  0.500000  0.249989  0.500000  1
  W  W32  1  0.583438  0.375060  0.500000  1
  W  W33  1  0.666770  0.500015  0.500000  1
  W  W34  1  0.750111  0.625112  0.500000  1
  W  W35  1  0.831407  0.749549  0.500000  1
  W  W36  1  0.916173  0.876687  0.500000  1
  W  W37  1  0.500000  0.000061  0.500000  1
  W  W38  1  0.583238  0.125060  0.500000  1
  W  W39  1  0.666695  0.249966  0.500000  1
  W  W40  1  0.750074  0.374940  0.500000  1
  W  W41  1  0.834015  0.499901  0.500000  1
  W  W42  1  0.915229  0.623796  0.500000  1
  W  W43  1  0.666491  0.000129  0.500000  1
  W  W44  1  0.749935  0.124916  0.500000  1
  W  W45  1  0.833322  0.249774  0.500000  1
  W  W46  1  0.916657  0.374715  0.500000  1
  W  W47  1  0.832893  -0.000493  0.500000  1
  W  W48  1  0.916555  0.124834  0.500000  1
  S  S49  1  0.080854  0.790436  0.393899  1
  S  S50  1  0.167122  0.916479  0.388616  1
  S  S51  1  0.082928  0.541412  0.388631  1
  S  S52  1  0.166779  0.666634  0.389374  1
  S  S53  1  0.250068  0.792110  0.388622  1
  S  S54  1  0.333590  0.916835  0.389430  1
  S  S55  1  0.083331  0.291422  0.389429  1
  S  S56  1  0.166552  0.416588  0.389429  1
  S  S57  1  0.249786  0.541637  0.389573  1
  S  S58  1  0.333315  0.666905  0.389520  1
  S  S59  1  0.416657  0.791854  0.389371  1
  S  S60  1  0.500000  0.916817  0.389282  1
  S  S61  1  0.083506  0.041478  0.389536  1
  S  S62  1  0.166702  0.166480  0.389433  1
  S  S63  1  0.249944  0.291596  0.389482  1
  S  S64  1  0.333215  0.416715  0.389486  1
  S  S65  1  0.416566  0.541844  0.389543  1
  S  S66  1  0.500000  0.666889  0.389446  1
  S  S67  1  0.583343  0.791854  0.389371  1
  S  S68  1  0.666410  0.916835  0.389430  1
  S  S69  1  0.250088  0.041584  0.389388  1
  S  S70  1  0.333350  0.166631  0.389475  1
  S  S71  1  0.416649  0.291694  0.389510  1
  S  S72  1  0.500000  0.416778  0.389563  1
  S  S73  1  0.583434  0.541844  0.389543  1
  S  S74  1  0.666685  0.666905  0.389520  1
  S  S75  1  0.749932  0.792110  0.388622  1
  S  S76  1  0.832878  0.916479  0.388616  1
  S  S77  1  0.416750  0.041755  0.389387  1
  S  S78  1  0.500000  0.166717  0.389407  1
  S  S79  1  0.583351  0.291694  0.389510  1
  S  S80  1  0.666785  0.416715  0.389486  1
  S  S81  1  0.750214  0.541637  0.389573  1
  S  S82  1  0.833221  0.666634  0.389374  1
  S  S83  1  0.919146  0.790436  0.393899  1
  S  S84  1  -0.000000  0.916762  0.389367  1
  S  S85  1  0.583250  0.041755  0.389387  1
  S  S86  1  0.666650  0.166631  0.389475  1
  S  S87  1  0.750056  0.291596  0.389482  1
  S  S88  1  0.833448  0.416588  0.389429  1
  S  S89  1  0.917072  0.541412  0.388631  1
  S  S90  1  0.000000  0.669127  0.393875  1
  S  S91  1  0.749912  0.041584  0.389388  1
  S  S92  1  0.833298  0.166480  0.389433  1
  S  S93  1  0.916669  0.291422  0.389429  1
  S  S94  1  -0.000000  0.416336  0.389475  1
  S  S95  1  0.916494  0.041478  0.389536  1
  S  S96  1  0.000000  0.166395  0.389505  1
  S  S97  1  0.080854  0.790436  0.606101  1
  S  S98  1  0.167122  0.916479  0.611384  1
  S  S99  1  0.082928  0.541412  0.611369  1
  S  S100  1  0.166779  0.666634  0.610626  1
  S  S101  1  0.250068  0.792110  0.611378  1
  S  S102  1  0.333590  0.916835  0.610570  1
  S  S103  1  0.083331  0.291422  0.610571  1
  S  S104  1  0.166552  0.416588  0.610571  1
  S  S105  1  0.249786  0.541637  0.610427  1
  S  S106  1  0.333315  0.666905  0.610480  1
  S  S107  1  0.416657  0.791854  0.610629  1
  S  S108  1  0.500000  0.916817  0.610718  1
  S  S109  1  0.083506  0.041478  0.610464  1
  S  S110  1  0.166702  0.166480  0.610567  1
  S  S111  1  0.249944  0.291596  0.610518  1
  S  S112  1  0.333215  0.416715  0.610514  1
  S  S113  1  0.416566  0.541844  0.610457  1
  S  S114  1  0.500000  0.666889  0.610554  1
  S  S115  1  0.583343  0.791854  0.610629  1
  S  S116  1  0.666410  0.916835  0.610570  1
  S  S117  1  0.250088  0.041584  0.610612  1
  S  S118  1  0.333350  0.166631  0.610525  1
  S  S119  1  0.416649  0.291694  0.610490  1
  S  S120  1  0.500000  0.416778  0.610437  1
  S  S121  1  0.583434  0.541844  0.610457  1
  S  S122  1  0.666685  0.666905  0.610480  1
  S  S123  1  0.749932  0.792110  0.611378  1
  S  S124  1  0.832878  0.916479  0.611384  1
  S  S125  1  0.416750  0.041755  0.610613  1
  S  S126  1  0.500000  0.166717  0.610593  1
  S  S127  1  0.583351  0.291694  0.610490  1
  S  S128  1  0.666785  0.416715  0.610514  1
  S  S129  1  0.750214  0.541637  0.610427  1
  S  S130  1  0.833220  0.666634  0.610626  1
  S  S131  1  0.919146  0.790436  0.606101  1
  S  S132  1  0.000000  0.916762  0.610633  1
  S  S133  1  0.583250  0.041755  0.610613  1
  S  S134  1  0.666650  0.166631  0.610525  1
  S  S135  1  0.750056  0.291596  0.610518  1
  S  S136  1  0.833448  0.416588  0.610571  1
  S  S137  1  0.917072  0.541412  0.611369  1
  S  S138  1  0.000000  0.669127  0.606125  1
  S  S139  1  0.749912  0.041584  0.610612  1
  S  S140  1  0.833298  0.166480  0.610567  1
  S  S141  1  0.916669  0.291422  0.610571  1
  S  S142  1  -0.000000  0.416336  0.610525  1
  S  S143  1  0.916494  0.041478  0.610464  1
  S  S144  1  0.000000  0.166395  0.610495  1
